7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C28H20ClN3O — CID 3697208

IUPAC7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1ccccc1C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C28H20ClN3O/c1-18-7-5-6-10-22(18)27(33)26-25(19-8-3-2-4-9-19)28(16-30,17-31)24-14-11-20-15-21(29)12-13-23(20)32(24)26/h2-15,24-26H,1H3
InChIKeyKGUGLYDUGZOWPB-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.93
Rot. Bonds3

About 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 3697208) has the molecular formula C28H20ClN3O and a molecular weight of 449.94 g/mol. Its IUPAC name is 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID3697208
Molecular FormulaC28H20ClN3O
Molecular Weight449.94 g/mol
Exact Mass449.13
IUPAC Name7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCc1ccccc1C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3cc(Cl)ccc3N12
InChIInChI=1S/C28H20ClN3O/c1-18-7-5-6-10-22(18)27(33)26-25(19-8-3-2-4-9-19)28(16-30,17-31)24-14-11-20-15-21(29)12-13-23(20)32(24)26/h2-15,24-26H,1H3
InChIKeyKGUGLYDUGZOWPB-UHFFFAOYSA-N
XLogP5.93
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98381364
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 100906990
[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
CID 40961119
(1S,2S,3aR)-7-chloro-2-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 46501664
(1R,2R,3aS)-1-benzoyl-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1377810
(1S,2S,3aR)-1-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11862094
(1R,2R,3aR)-2-phenyl-1-(thiophene-3-carbonyl)-2,3a-dihydro-1H-naphtho[2,3-e]indolizine-3,3-dicarbonitrile
CID 11945335
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 3697208) is 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is Cc1ccccc1C(=O)C1C(c2ccccc2)C(C#N)(C#N)C2C=Cc3cc(Cl)ccc3N12.
What is the InChIKey of 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is KGUGLYDUGZOWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O/c1-18-7-5-6-10-22(18)27(33)26-25(19-8-3-2-4-9-19)28(16-30,17-31)24-14-11-20-15-21(29)12-13-23(20)32(24)26/h2-15,24-26H,1H3.
What are the key properties of 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 449.94 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 3697208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).